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Disciplines:

Computational Materials Science

Energy

Research:

Overcoming Timescale Challenges in Atomistic Simulations

Atomistic and first-principles modeling, which describe the world as assembly of atoms and electrons, provide the most fundamental answer to problems of materials. However, they also suffer the most severe timescale limitations. For instance, in molecular dynamics (MD) simulations, in order to resolve atomic vibrations, the integration time step is limited to hundredth of a picosecond, and therefore the simulation duration is limited to sub-microsecond due to computational cost. Although a nanosecond simulation is often enough (surprisingly) for many physical and chemical properties, it is usually insufficient for predicting microstructural evolution and thermo-mechanical properties of materials. There is clearly a timescale barrier between science-based simulations and practical demands such as understanding plant reliability and nuclear waste storage.

Energy Storage and Conversion

A close coupling of in situ experimental observations with modeling has proven to be a powerful paradigm for understanding materials behavior [Science 330 (2010) 1515; Nature 463 (2010) 335]. Based on such fundamental understandings, we are developing novel nanostructured materials for energy storage and conversion, in applications such as batteries, fuel cells and hydrogen-embrittlement resistant steels.

Materials in Extreme Environments and Far from Equilibrium

Materials in nuclear fission and fusion applications often involve exceptionally high stresses, high temperature and high radiation flux. We study the effects of radiation on microstructure and thermal, electrical and mass transport properties. The concept of fictive temperature(s) that characterize out-of-equilibrium materials is an intriguing statistical mechanics problem, with applications in glasses and even in soft biological materials.

Professor Ju Li's group has created a new lithium-oxygen battery capable of significantly reducing the negative effects of current lithium-air battery technology, including energy wasted as heat, and the necessity of extra components. These new, fully sealed batteries are called nanolithia...

An exotic kind of magnetic behavior, driven by the mere proximity of two materials, has been analyzed by a team of researchers at MIT and elsewhere using a technique called spin-polarized neutron reflectometry. They say the new finding could be used to probe a variety of exotic physical...

New field of "strain engineering" could open up areas of materials research with many potential applications, according to new research from Professor Ju Li and his colleague Professor Bilge Yildiz in MIT's Department of Nuclear Science and Engineering. See the...

Newly appointed Battelle Energy Alliance Professor of Nuclear Science and Engineering and Professor of Materials Science and Engineering Ju Li applies his groundbreaking research into atomic-scale materials behavior to a broad range of challenges, including energy storage, waste management and...